Question 1

What is the IUPAC name of 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine?

Accepted Answer

The IUPAC name of 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine (CID 159185752) is 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine.

Question 2

What is the SMILES notation for 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine?

Accepted Answer

The canonical SMILES for 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine is CC(C)(C)c1cccc2c1oc1c(N(c3ccc(C#N)cc3)c3ccc4cc5c6ccc(N(c7ccc(C#N)cc7)c7cccc8c7oc7c(C(C)(C)C)cccc78)cc6n6c7ccccc7c(c4c3)c56)cccc12.Cc1ccc2c(c1)c1c3cc(N(c4ccccc4)c4ccccc4CO)ccc3cc3c4ccc(N(c5ccccc5)c5ccccc5CO)cc4n2c31.Cc1cccc(N(c2ccccc2)c2ccc3cc4c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5n5c6ccccc6c(c3c2)c45)c1.Cc1ccccc1N(c1ccccc1)c1ccc2c3cc4ccc(N(c5ccccc5)c5ccccc5C(F)(F)F)cc4cc3n3c4ccc(-c5ccccc5)cc4c1c23.Cc1ccccc1N(c1ccccc1)c1ccc2cc3c4ccc(N(c5ccccc5)c5ccccc5C)cc4n4c5cccc(-c6ccccc6)c5c(c2c1)c34.[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(N(c4ccc([N+]#[C-])cc4)c4ccc5cc6c7ccc(N(c8ccc(C#N)cc8)c8cccc9c8oc8c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])cccc89)c8c9ccccc9n(c6cc5c4)c78)cccc23)c([2H])c1[2H].[C-]#[N+]c1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6cccc7c6oc6ccccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2oc2ccccc23)cc1.[C-]#[N+]c1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6cccc7c6sc6ccccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2sc2ccccc23)cc1.

Question 3

What is the InChIKey of 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine?

Accepted Answer

The InChIKey is KNLUWQWAIGLPRS-XZPBYFMFSA-N. The full InChI is InChI=1S/C72H41N5O2.C68H49N5O2.C60H33N5O2.C60H33N5S2.C54H36F3N3.C54H39N3.C49H37N3O2.C48H35N3/c1-74-49-31-36-50(37-32-49)75(64-26-12-23-58-56-21-10-19-53(69(56)78-71(58)64)45-14-4-2-5-15-45)52-35-30-47-41-61-55-38-39-63(67-60-18-8-9-25-62(60)77(68(55)67)66(61)42-48(47)40-52)76(51-33-28-44(43-73)29-34-51)65-27-13-24-59-57-22-11-20-54(70(57)79-72(59)65)46-16-6-3-7-17-46;1-67(2,3)55-18-9-14-48-50-16-11-21-58(65(50)74-63(48)55)71(43-28-23-40(38-69)24-29-43)45-32-27-42-35-54-47-34-33-46(37-60(47)73-57-20-8-7-13-52(57)61(62(54)73)53(42)36-45)72(44-30-25-41(39-70)26-31-44)59-22-12-17-51-49-15-10-19-56(68(4,5)6)64(49)75-66(51)59;2*1-62-38-23-28-40(29-24-38)63(52-16-8-13-46-44-10-3-6-18-55(44)66-59(46)52)41-27-22-37-32-50-43-31-30-42(34-54(43)65-51-15-5-2-12-48(51)57(58(50)65)49(37)33-41)64(39-25-20-36(35-61)21-26-39)53-17-9-14-47-45-11-4-7-19-56(45)67-60(47)53;1-35-15-11-13-23-47(35)59(41-20-9-4-10-21-41)50-30-28-43-44-32-38-25-27-42(58(40-18-7-3-8-19-40)49-24-14-12-22-46(49)54(55,56)57)31-39(38)34-51(44)60-48-29-26-37(36-16-5-2-6-17-36)33-45(48)52(50)53(43)60;1-36-17-12-14-26-48(36)55(40-21-8-4-9-22-40)42-30-29-39-33-47-45-32-31-43(56(41-23-10-5-11-24-41)49-27-15-13-18-37(49)2)35-51(45)57-50-28-16-25-44(38-19-6-3-7-20-38)52(50)53(54(47)57)46(39)34-42;1-32-20-25-46-43(26-32)48-41-28-38(50(36-14-4-2-5-15-36)44-18-10-8-12-34(44)30-53)22-21-33(41)27-42-40-24-23-39(29-47(40)52(46)49(42)48)51(37-16-6-3-7-17-37)45-19-11-9-13-35(45)31-54;1-32-13-11-19-37(27-32)49(35-15-5-3-6-16-35)39-24-23-34-29-44-41-26-25-40(50(36-17-7-4-8-18-36)38-20-12-14-33(2)28-38)31-46(41)51-45-22-10-9-21-42(45)47(48(44)51)43(34)30-39/h2-42H;7-37H,1-6H3;2*2-34H;2-34H,1H3;3-35H,1-2H3;2-29,53-54H,30-31H2,1H3;3-31H,1-2H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D;;;;;;;.

Question 4

What are the key properties of 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine?

Accepted Answer

5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine has a molecular weight of 6597.94 g/mol, XLogP of 131.70, 54 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine is sourced from PubChem (CID 159185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine
PubChem CID	159185752
Molecular Formula	C465H303F3N32O8S2
Molecular Weight	6597.94 g/mol
Exact Mass	6592.43
IUPAC Name	5-N,18-N-bis(3-methylphenyl)-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;5-N,18-N-bis(2-methylphenyl)-5-N,18-N,13-triphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[5-(N-(6-tert-butyldibenzofuran-4-yl)-4-cyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]amino]benzonitrile;4-[dibenzofuran-4-yl-[18-(N-dibenzofuran-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;4-[dibenzothiophen-4-yl-[18-(N-dibenzothiophen-4-yl-4-isocyanoanilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-5-yl]amino]benzonitrile;[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol;4-[[7-(4-isocyano-N-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]anilino)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaen-20-yl]-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]amino]benzonitrile;20-N-(2-methylphenyl)-7-N,20-N,16-triphenyl-7-N-[2-(trifluoromethyl)phenyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene-7,20-diamine
SMILES	CC(C)(C)c1cccc2c1oc1c(N(c3ccc(C#N)cc3)c3ccc4cc5c6ccc(N(c7ccc(C#N)cc7)c7cccc8c7oc7c(C(C)(C)C)cccc78)cc6n6c7ccccc7c(c4c3)c56)cccc12.Cc1ccc2c(c1)c1c3cc(N(c4ccccc4)c4ccccc4CO)ccc3cc3c4ccc(N(c5ccccc5)c5ccccc5CO)cc4n2c31.Cc1cccc(N(c2ccccc2)c2ccc3cc4c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5n5c6ccccc6c(c3c2)c45)c1.Cc1ccccc1N(c1ccccc1)c1ccc2c3cc4ccc(N(c5ccccc5)c5ccccc5C(F)(F)F)cc4cc3n3c4ccc(-c5ccccc5)cc4c1c23.Cc1ccccc1N(c1ccccc1)c1ccc2cc3c4ccc(N(c5ccccc5)c5ccccc5C)cc4n4c5cccc(-c6ccccc6)c5c(c2c1)c34.[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(N(c4ccc([N+]#[C-])cc4)c4ccc5cc6c7ccc(N(c8ccc(C#N)cc8)c8cccc9c8oc8c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])cccc89)c8c9ccccc9n(c6cc5c4)c78)cccc23)c([2H])c1[2H].[C-]#[N+]c1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6cccc7c6oc6ccccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2oc2ccccc23)cc1.[C-]#[N+]c1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6cccc7c6sc6ccccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2sc2ccccc23)cc1
InChI	InChI=1S/C72H41N5O2.C68H49N5O2.C60H33N5O2.C60H33N5S2.C54H36F3N3.C54H39N3.C49H37N3O2.C48H35N3/c1-74-49-31-36-50(37-32-49)75(64-26-12-23-58-56-21-10-19-53(69(56)78-71(58)64)45-14-4-2-5-15-45)52-35-30-47-41-61-55-38-39-63(67-60-18-8-9-25-62(60)77(68(55)67)66(61)42-48(47)40-52)76(51-33-28-44(43-73)29-34-51)65-27-13-24-59-57-22-11-20-54(70(57)79-72(59)65)46-16-6-3-7-17-46;1-67(2,3)55-18-9-14-48-50-16-11-21-58(65(50)74-63(48)55)71(43-28-23-40(38-69)24-29-43)45-32-27-42-35-54-47-34-33-46(37-60(47)73-57-20-8-7-13-52(57)61(62(54)73)53(42)36-45)72(44-30-25-41(39-70)26-31-44)59-22-12-17-51-49-15-10-19-56(68(4,5)6)64(49)75-66(51)59;21-62-38-23-28-40(29-24-38)63(52-16-8-13-46-44-10-3-6-18-55(44)66-59(46)52)41-27-22-37-32-50-43-31-30-42(34-54(43)65-51-15-5-2-12-48(51)57(58(50)65)49(37)33-41)64(39-25-20-36(35-61)21-26-39)53-17-9-14-47-45-11-4-7-19-56(45)67-60(47)53;1-35-15-11-13-23-47(35)59(41-20-9-4-10-21-41)50-30-28-43-44-32-38-25-27-42(58(40-18-7-3-8-19-40)49-24-14-12-22-46(49)54(55,56)57)31-39(38)34-51(44)60-48-29-26-37(36-16-5-2-6-17-36)33-45(48)52(50)53(43)60;1-36-17-12-14-26-48(36)55(40-21-8-4-9-22-40)42-30-29-39-33-47-45-32-31-43(56(41-23-10-5-11-24-41)49-27-15-13-18-37(49)2)35-51(45)57-50-28-16-25-44(38-19-6-3-7-20-38)52(50)53(54(47)57)46(39)34-42;1-32-20-25-46-43(26-32)48-41-28-38(50(36-14-4-2-5-15-36)44-18-10-8-12-34(44)30-53)22-21-33(41)27-42-40-24-23-39(29-47(40)52(46)49(42)48)51(37-16-6-3-7-17-37)45-19-11-9-13-35(45)31-54;1-32-13-11-19-37(27-32)49(35-15-5-3-6-16-35)39-24-23-34-29-44-41-26-25-40(50(36-17-7-4-8-18-36)38-20-12-14-33(2)28-38)31-46(41)51-45-22-10-9-21-42(45)47(48(44)51)43(34)30-39/h2-42H;7-37H,1-6H3;22-34H;2-34H,1H3;3-35H,1-2H3;2-29,53-54H,30-31H2,1H3;3-31H,1-2H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D;;;;;;;
InChIKey	KNLUWQWAIGLPRS-XZPBYFMFSA-N
XLogP	131.70
TPSA	338.45 Å²
H-Bond Donors	2
H-Bond Acceptors	39
Rotatable Bonds	54
Heavy Atoms	510
Complexity	—

Rule	Value
MW ≤ 500	6597.94
LogP ≤ 5	131.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions